2-methyl-5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]pyrazine

• ChemBase编号: 742699
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: N1(C(C(=O)N2CCCC2)CNCC1)C(=O)c1ncc(nc1)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnc(cn1)C)N1CCCC1
• InChI: InChI=1S/C15H21N5O2/c1-11-8-18-12(9-17-11)14(21)20-7-4-16-10-13(20)15(22)19-5-2-3-6-19/h8-9,13,16H,2-7,10H2,1H3
• InChIKey: HTHVIOZEFVAAPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]pyrazine
• IUPAC传统名: 2-methyl-5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]pyrazine
• 别名: 2-methyl-5-{[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]carbonyl}pyrazine

理论计算性质

JChem

• Acid pKa: 16.837091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.018113
• LogD (pH = 7.4): -1.6128833
• Log P: -1.4466679
• 摩尔折射率: 80.5774 cm^3
• 极化性: 31.038023 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.08
• LOG S: -1.8
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2